N-(2-aminophenyl)-4-(1-(phenylamino)ethyl)benzamide

ID: ALA4567733

Chembl Id: CHEMBL4567733

PubChem CID: 155560779

Max Phase: Preclinical

Molecular Formula: C21H21N3O

Molecular Weight: 331.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1

Standard InChI:  InChI=1S/C21H21N3O/c1-15(23-18-7-3-2-4-8-18)16-11-13-17(14-12-16)21(25)24-20-10-6-5-9-19(20)22/h2-15,23H,22H2,1H3,(H,24,25)

Standard InChI Key:  FKFBPBIKLNMVHO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4567733

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 331.42

Molecular Weight (Monoisotopic): 331.1685

AlogP: 4.69

#Rotatable Bonds: 5

Polar Surface Area: 67.15

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.93

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -1.24

References

1. Cao F, Zwinderman MRH, van Merkerk R, Ettema PE, Quax WJ, Dekker FJ..  (2019)  Inhibitory selectivity among class I HDACs has a major impact on inflammatory gene expression in macrophages.,  177  [PMID:31181405] [10.1016/j.ejmech.2019.05.038]

Source

Source(1):

• Scientific Literature